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	hartrees
Energy at 0K	-517.415929
Energy at 298.15K	-517.424452
HF Energy	-517.415929
Nuclear repulsion energy	169.338167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3007	20.13
2	A'	3079	2979	55.82
3	A'	3035	2937	4.47
4	A'	3021	2923	36.96
5	A'	2655	2569	3.52
6	A'	1505	1456	6.60
7	A'	1498	1449	11.12
8	A'	1423	1377	3.49
9	A'	1301	1259	15.28
10	A'	1191	1152	4.54
11	A'	1111	1075	20.65
12	A'	890	861	3.03
13	A'	861	833	5.43
14	A'	602	582	5.81
15	A'	407	394	0.24
16	A'	337	326	0.16
17	A'	261	253	0.04
18	A"	3106	3005	15.54
19	A"	3070	2970	0.03
20	A"	3016	2918	15.89
21	A"	1486	1438	2.50
22	A"	1485	1436	1.30
23	A"	1404	1359	7.53
24	A"	1339	1296	1.17
25	A"	1129	1092	1.05
26	A"	957	925	0.38
27	A"	939	908	0.79
28	A"	324	313	1.71
29	A"	238	230	0.03
30	A"	191	185	12.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.407	0.387	0.000
S2	0.054	-1.399	0.000
H3	-1.497	0.338	0.000
H4	1.388	-1.218	0.000
C5	0.054	1.101	1.269
C6	0.054	1.101	-1.269
H7	1.144	1.134	1.321
H8	1.144	1.134	-1.321
H9	-0.312	2.131	1.277
H10	-0.312	0.598	2.162
H11	-0.312	0.598	-2.162
H12	-0.312	2.131	-1.277

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8438	1.0914	2.4077	1.5278	1.5278	2.1695	2.1695	2.1641	2.1747	2.1747	2.1641
S2	1.8438		2.3288	1.3466	2.8039	2.8039	3.0574	3.0574	3.7715	2.9656	2.9656	3.7715
H3	1.0914	2.3288		3.2784	2.1445	2.1445	3.0579	3.0579	2.4998	2.4796	2.4796	2.4998
H4	2.4077	1.3466	3.2784		2.9616	2.9616	2.7087	2.7087	3.9672	3.2957	3.2957	3.9672
C5	1.5278	2.8039	2.1445	2.9616		2.5385	1.0914	2.8101	1.0926	1.0886	3.4876	2.7712
C6	1.5278	2.8039	2.1445	2.9616	2.5385		2.8101	1.0914	2.7712	3.4876	1.0886	1.0926
H7	2.1695	3.0574	3.0579	2.7087	1.0914	2.8101		2.6415	1.7648	1.7646	3.8128	3.1406
H8	2.1695	3.0574	3.0579	2.7087	2.8101	1.0914	2.6415		3.1406	3.8128	1.7646	1.7648
H9	2.1641	3.7715	2.4998	3.9672	1.0926	2.7712	1.7648	3.1406		1.7702	3.7661	2.5550
H10	2.1747	2.9656	2.4796	3.2957	1.0886	3.4876	1.7646	3.8128	1.7702		4.3247	3.7661
H11	2.1747	2.9656	2.4796	3.2957	3.4876	1.0886	3.8128	1.7646	3.7661	4.3247		1.7702
H12	2.1641	3.7715	2.4998	3.9672	2.7712	1.0926	3.1406	1.7648	2.5550	3.7661	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.754	C1	C5	H7	110.751
C1	C5	H9	110.245	C1	C5	H10	111.331
C1	C6	H8	110.751	C1	C6	H11	111.331
C1	C6	H12	110.245	S2	C1	H3	101.937
S2	C1	C5	112.191	S2	C1	C6	112.191
H3	C1	C5	108.780	H3	C1	C6	108.780
C5	C1	C6	112.352	H7	C5	H9	107.814
H7	C5	H10	108.086	H8	C6	H11	108.086
H8	C6	H12	107.814	H9	C5	H10	108.503
H11	C6	H12	108.503

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.332
2	S	-0.335
3	H	0.195
4	H	0.075
5	C	-0.780
6	C	-0.780
7	H	0.224
8	H	0.224
9	H	0.193
10	H	0.229
11	H	0.229
12	H	0.193

	x	y	z	Total
	0.203	1.724	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	8.170	-0.309	0.000
y	-0.309	10.472	0.000
z	0.000	0.000	9.234

<r²>	126.379
(<r²>)^1/2	11.242

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)